{3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 745890
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(c([nH]nc1C)C)CN1CC(C2(CC1)CCN(Cc1onc(c1)C)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1onc(c1)C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H33N5O2/c1-15-10-19(28-24-15)12-25-7-4-21(5-8-25)6-9-26(11-18(21)14-27)13-20-16(2)22-23-17(20)3/h10,18,27H,4-9,11-14H2,1-3H3,(H,22,23)
• InChIKey: MOYPDVPGMIPFJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: {3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-9-[(3-methylisoxazol-5-yl)methyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.89194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.429638
• LogD (pH = 7.4): -2.1075332
• Log P: 0.34053487
• 摩尔折射率: 112.545 cm^3
• 极化性: 42.312546 Å^3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.33
• LOG S: -1.3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 5